(3aR,7aS)-7a-methyl-1-[(E)-7,7,7-trifluoro-5-hydroxy-5-(2,2,2-trifluoroethyl)hept-3-enyl]-3a,5,6,7-tetrahydro-3H-inden-4-one

C19H24F6O2 — CID 21307619

IUPAC(3aR,7aS)-7a-methyl-1-[(E)-7,7,7-trifluoro-5-hydroxy-5-(2,2,2-trifluoroethyl)hept-3-enyl]-3a,5,6,7-tetrahydro-3H-inden-4-one
SMILESC[C@]12CCCC(=O)[C@@H]1CC=C2CC/C=C/C(O)(CC(F)(F)F)CC(F)(F)F
InChIInChI=1S/C19H24F6O2/c1-16-9-4-6-15(26)14(16)8-7-13(16)5-2-3-10-17(27,11-18(20,21)22)12-19(23,24)25/h3,7,10,14,27H,2,4-6,8-9,11-12H2,1H3/b10-3+/t14-,16+/m0/s1
InChIKeyZHCQFMUVPSYHKR-KGMYJMAPSA-N
MW398.39 g/mol
LogP5.66
Rot. Bonds6

About (3aR,7aS)-7a-methyl-1-[(E)-7,7,7-trifluoro-5-hydroxy-5-(2,2,2-trifluoroethyl)hept-3-enyl]-3a,5,6,7-tetrahydro-3H-inden-4-one

(3aR,7aS)-7a-methyl-1-[(E)-7,7,7-trifluoro-5-hydroxy-5-(2,2,2-trifluoroethyl)hept-3-enyl]-3a,5,6,7-tetrahydro-3H-inden-4-one (PubChem CID 21307619) has the molecular formula C19H24F6O2 and a molecular weight of 398.39 g/mol. Its IUPAC name is (3aR,7aS)-7a-methyl-1-[(E)-7,7,7-trifluoro-5-hydroxy-5-(2,2,2-trifluoroethyl)hept-3-enyl]-3a,5,6,7-tetrahydro-3H-inden-4-one.

Molecular Properties

Compound Name(3aR,7aS)-7a-methyl-1-[(E)-7,7,7-trifluoro-5-hydroxy-5-(2,2,2-trifluoroethyl)hept-3-enyl]-3a,5,6,7-tetrahydro-3H-inden-4-one
PubChem CID21307619
Molecular FormulaC19H24F6O2
Molecular Weight398.39 g/mol
Exact Mass398.17
IUPAC Name(3aR,7aS)-7a-methyl-1-[(E)-7,7,7-trifluoro-5-hydroxy-5-(2,2,2-trifluoroethyl)hept-3-enyl]-3a,5,6,7-tetrahydro-3H-inden-4-one
SMILESC[C@]12CCCC(=O)[C@@H]1CC=C2CC/C=C/C(O)(CC(F)(F)F)CC(F)(F)F
InChIInChI=1S/C19H24F6O2/c1-16-9-4-6-15(26)14(16)8-7-13(16)5-2-3-10-17(27,11-18(20,21)22)12-19(23,24)25/h3,7,10,14,27H,2,4-6,8-9,11-12H2,1H3/b10-3+/t14-,16+/m0/s1
InChIKeyZHCQFMUVPSYHKR-KGMYJMAPSA-N
XLogP5.66
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.39
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1R,7aR)-7a-methyl-1-[1-[(E)-5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pent-2-enyl]cyclopropyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 11749886
(3aR,7aS)-7a-methyl-1-[(2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-yn-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-one
CID 15298127
7a-methyl-1-[(E)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 17993254
7a-methyl-1-[7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-yn-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-one
CID 18426893
7a-methyl-1-[1-[(E)-5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pent-2-enyl]cyclopropyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 20582900
(3aR,7aR)-7a-methyl-1-[(E)-7,7,7-trifluoro-6-hydroxy-2-methyl-6-(trifluoromethyl)hept-4-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 21307616
(3aR,7aS)-7a-methyl-1-[(E)-7,7,7-trifluoro-6-hydroxy-2-methyl-6-(trifluoromethyl)hept-4-en-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-one
CID 21307617
(3aR,7aS)-7a-methyl-1-[8,8,8-trifluoro-6-hydroxy-2-methyl-6-(2,2,2-trifluoroethyl)oct-4-yn-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-one
CID 21307618
(3aR,7aS)-7a-methyl-1-[(4E)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hepta-1,4-dien-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-one
CID 21307620
(3aS,7aR)-7a-methyl-1-[(E)-7,7,7-trifluoro-6-(trifluoromethyl)-6-trimethylsilyloxyhept-4-en-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-one
CID 23382361
(3aR,7aS)-7a-methyl-1-[7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-yn-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-one
CID 23382362
(7aS)-7a-methyl-1-[7,7,7-trifluoro-6-(trifluoromethyl)-6-trimethylsilyloxyhept-4-en-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-one
CID 53992842

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-7a-methyl-1-[(E)-7,7,7-trifluoro-5-hydroxy-5-(2,2,2-trifluoroethyl)hept-3-enyl]-3a,5,6,7-tetrahydro-3H-inden-4-one?
The IUPAC name of (3aR,7aS)-7a-methyl-1-[(E)-7,7,7-trifluoro-5-hydroxy-5-(2,2,2-trifluoroethyl)hept-3-enyl]-3a,5,6,7-tetrahydro-3H-inden-4-one (CID 21307619) is (3aR,7aS)-7a-methyl-1-[(E)-7,7,7-trifluoro-5-hydroxy-5-(2,2,2-trifluoroethyl)hept-3-enyl]-3a,5,6,7-tetrahydro-3H-inden-4-one.
What is the SMILES notation for (3aR,7aS)-7a-methyl-1-[(E)-7,7,7-trifluoro-5-hydroxy-5-(2,2,2-trifluoroethyl)hept-3-enyl]-3a,5,6,7-tetrahydro-3H-inden-4-one?
The canonical SMILES for (3aR,7aS)-7a-methyl-1-[(E)-7,7,7-trifluoro-5-hydroxy-5-(2,2,2-trifluoroethyl)hept-3-enyl]-3a,5,6,7-tetrahydro-3H-inden-4-one is C[C@]12CCCC(=O)[C@@H]1CC=C2CC/C=C/C(O)(CC(F)(F)F)CC(F)(F)F.
What is the InChIKey of (3aR,7aS)-7a-methyl-1-[(E)-7,7,7-trifluoro-5-hydroxy-5-(2,2,2-trifluoroethyl)hept-3-enyl]-3a,5,6,7-tetrahydro-3H-inden-4-one?
The InChIKey is ZHCQFMUVPSYHKR-KGMYJMAPSA-N. The full InChI is InChI=1S/C19H24F6O2/c1-16-9-4-6-15(26)14(16)8-7-13(16)5-2-3-10-17(27,11-18(20,21)22)12-19(23,24)25/h3,7,10,14,27H,2,4-6,8-9,11-12H2,1H3/b10-3+/t14-,16+/m0/s1.
What are the key properties of (3aR,7aS)-7a-methyl-1-[(E)-7,7,7-trifluoro-5-hydroxy-5-(2,2,2-trifluoroethyl)hept-3-enyl]-3a,5,6,7-tetrahydro-3H-inden-4-one?
(3aR,7aS)-7a-methyl-1-[(E)-7,7,7-trifluoro-5-hydroxy-5-(2,2,2-trifluoroethyl)hept-3-enyl]-3a,5,6,7-tetrahydro-3H-inden-4-one has a molecular weight of 398.39 g/mol, XLogP of 5.66, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-7a-methyl-1-[(E)-7,7,7-trifluoro-5-hydroxy-5-(2,2,2-trifluoroethyl)hept-3-enyl]-3a,5,6,7-tetrahydro-3H-inden-4-one is sourced from PubChem (CID 21307619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).